[Pw_forum] Wrong phonon frequencies when using nosym=false

On Fri, Nov 29, 2013 at 3:46 AM, Paolo Giannozzi wrote: > It looks like a problem with a symmetry having an > associated fractional translation. It would be > interesting to know whether this problem is still > present in the svn version, and if not, a smaller > test showing the same problem > > T

[Pw_forum] Wrong phonon frequencies when using nosym=false

The relevant input and output files are attached below. To speed up reproducing the error, the k-point mesh was trimmed to gamma point only. Thank you. Tao Sun College of Earth Sciences University of Chinese Academy of Sciences -- next part -- An HTML attachment was scru

[Pw_forum] What's wrong in my calculation of epsilon of fcc Au?

Hi Gui-Bin, Sorry... The reported graph is JDOS(w)/w^2 which, when the matrix element is a constant, is proportional to Im(\epsilon). Best wishes. Tao

[Pw_forum] What's wrong in my calculation of epsilon of fcc Au?

Hi Gui-Bin, Here is reference calculation of the dielectric functions of Au online, http://www.mri.psu.edu/conferences/WIEN/ProgramFiles/2009-06-WIEN2k-Optics-Sofo.pdf. The reported jdos differ completely from all of your jdos, while the final dielectric functions seem to be similar to yours. Ma

[Pw_forum] What's wrong in my calculation of epsilon of fcc Au?

Hi Gui-Bin, Thanks! I am puzzled. Have you calculated the joint DOS of the three? If they are as similar as their DOS, then the only thing left is the wave functions... From the imaginary part of the epsilon, I had thought that the pbe-fhi must have a very different joint DOS comparing to the

[Pw_forum] What's wrong in my calculation of epsilon of fcc Au?

Hi Guibin, As far as I understand, the imaginary part of epsilon is closely related to the joint density of the states of the valence and conduction band electrons. If LAPW and pseudo really give the same band structure, they should give the same jdos, even the actual wave functions are different